>the problem is with your input file, more precisely, with your >$contrl group.

>The rules are as follows. Each input group should start at the second >position in a line. Input lines longer than 80 symbols are not >allowed. Input group can span several lines, and there can be several >input group with the same name but different contents.

>With your original input file, the $contrl group is simply ignored as>it is treated as a comment by input parser.

>Kind regards,>Alex Granovsky>>>>>>>>>On Thu Aug 31 '17 10:25pm, Chauvin wrote>---------------------------------------->>Dear Alex, dear all,>>I spent too much time on this, but you likely have a quick explanation.>>Entering icharg=+1 in the CONTRL of the input file is not taken into account in the output: the charge is arbitrarily changed to 0, with the consequence of a problem with MULT (which is consistently changed from 1 to 2, with an odd number of electrons, indeed, for icharge =0).>>The structure is made of two covalent components (NH4+ and a neutral cage) and is globally cationic.>>The complete file is attached.>>Thanks for your possible help and time.>>Regards.>>Remi>>